methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate

C23H28N4O2 — CID 168975072

IUPACmethyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCCCc1cnc(-c2ccc3[nH]ccc3c2)c(N2CCC(C(=O)OC)CC2)n1
InChIInChI=1S/C23H28N4O2/c1-3-4-5-19-15-25-21(18-6-7-20-17(14-18)8-11-24-20)22(26-19)27-12-9-16(10-13-27)23(28)29-2/h6-8,11,14-16,24H,3-5,9-10,12-13H2,1-2H3
InChIKeyMKDMRIWLUBILTM-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.36
Rot. Bonds6

About methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate

methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975072) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975072
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Namemethyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCCCc1cnc(-c2ccc3[nH]ccc3c2)c(N2CCC(C(=O)OC)CC2)n1
InChIInChI=1S/C23H28N4O2/c1-3-4-5-19-15-25-21(18-6-7-20-17(14-18)8-11-24-20)22(26-19)27-12-9-16(10-13-27)23(28)29-2/h6-8,11,14-16,24H,3-5,9-10,12-13H2,1-2H3
InChIKeyMKDMRIWLUBILTM-UHFFFAOYSA-N
XLogP4.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975072) is methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate is CCCCc1cnc(-c2ccc3[nH]ccc3c2)c(N2CCC(C(=O)OC)CC2)n1.
What is the InChIKey of methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is MKDMRIWLUBILTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-4-5-19-15-25-21(18-6-7-20-17(14-18)8-11-24-20)22(26-19)27-12-9-16(10-13-27)23(28)29-2/h6-8,11,14-16,24H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).